LAMMPS (22 Jul 2025 - Development - patch_22Jul2025-66-g83ae9bedbd-modified)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
atom_style      atomic

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      1 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.000 seconds
mass            * 1.0

velocity        all create 3.0 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5

neighbor        0.3 bin
neigh_modify    every 20 delay 0 check no

region          half block 0 5 0 10 0 10
group           half region half
2200 atoms in group half

fix             1 all python/move py_nve.NVE_Group

thermo          50
run             250
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 20 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.706 | 2.706 | 2.706 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   3             -6.7733681      0             -2.2744931     -3.7033504    
        50   2.2803754     -5.6981497      0             -2.2784418      1.4026309    
       100   2.2571714     -5.6629932      0             -2.2780826      1.5883697    
       150   2.2437702     -5.6429595      0             -2.2781456      1.6923128    
       200   2.2521243     -5.6556289      0             -2.2782869      1.6180165    
       250   2.2557075     -5.6609797      0             -2.2782644      1.6293141    
Loop time of 0.620903 on 4 procs for 250 steps with 4000 atoms

Performance: 173940.341 tau/day, 402.640 timesteps/s, 1.611 Matom-step/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.04498    | 0.045341   | 0.045709   |   0.1 |  7.30
Neigh   | 0.0099384  | 0.010015   | 0.01007    |   0.1 |  1.61
Comm    | 0.01063    | 0.022131   | 0.030917   |   5.9 |  3.56
Output  | 0.00012828 | 0.0002673  | 0.00040041 |   0.0 |  0.04
Modify  | 0.53425    | 0.54277    | 0.5538     |   1.2 | 87.42
Other   |            | 0.0003805  |            |       |  0.06

Nlocal:           1000 ave        1016 max         986 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost:        2814.75 ave        2822 max        2801 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Neighs:        38338.2 ave       38813 max       37431 min
Histogram: 1 0 0 0 0 0 0 1 1 1

Total # of neighbors = 153353
Ave neighs/atom = 38.33825
Neighbor list builds = 12
Dangerous builds not checked
Total wall time: 0:00:00
